3-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile

C22H26N6O2S — CID 47089440

IUPAC3-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N2CCN(C(=O)CCC(=O)N3CCc4sccc4C3)CC2)c(C#N)c1C
InChIInChI=1S/C22H26N6O2S/c1-15-16(2)24-25-22(18(15)13-23)27-10-8-26(9-11-27)20(29)3-4-21(30)28-7-5-19-17(14-28)6-12-31-19/h6,12H,3-5,7-11,14H2,1-2H3
InChIKeyMHDMAARDUVRUHF-UHFFFAOYSA-N
MW438.56 g/mol
LogP2.04
Rot. Bonds4

About 3-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile

3-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 47089440) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 3-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID47089440
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name3-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N2CCN(C(=O)CCC(=O)N3CCc4sccc4C3)CC2)c(C#N)c1C
InChIInChI=1S/C22H26N6O2S/c1-15-16(2)24-25-22(18(15)13-23)27-10-8-26(9-11-27)20(29)3-4-21(30)28-7-5-19-17(14-28)6-12-31-19/h6,12H,3-5,7-11,14H2,1-2H3
InChIKeyMHDMAARDUVRUHF-UHFFFAOYSA-N
XLogP2.04
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile with MolForge

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Related Compounds

3-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 133279741
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]butane-1,4-dione
CID 56533768
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(4-methyl-1,2-oxazol-3-yl)-4-oxobutanamide
CID 136516596
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]butane-1,4-dione
CID 55870828
5-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 155800186
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperazin-1-yl]butane-1,4-dione
CID 86890818
5,6-dimethyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazine-4-carbonitrile
CID 31535401
N-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide
CID 119384096
1-(4-benzylsulfonylpiperazin-1-yl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione
CID 55883518
2-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]piperazin-1-yl]-N-propylacetamide
CID 55874753
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
CID 46438388
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-oxobutanamide
CID 56518355

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile (CID 47089440) is 3-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(N2CCN(C(=O)CCC(=O)N3CCc4sccc4C3)CC2)c(C#N)c1C.
What is the InChIKey of 3-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is MHDMAARDUVRUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-15-16(2)24-25-22(18(15)13-23)27-10-8-26(9-11-27)20(29)3-4-21(30)28-7-5-19-17(14-28)6-12-31-19/h6,12H,3-5,7-11,14H2,1-2H3.
What are the key properties of 3-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
3-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 438.56 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 47089440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).